ChemSpider 2D Image | (E)-Ethyl ferulate | C12H14O4

(E)-Ethyl ferulate

  • Molecular FormulaC12H14O4
  • Average mass222.237 Da
  • Monoisotopic mass222.089203 Da
  • ChemSpider ID643791
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(E)-Ethyl ferulate
(2E)-3-(4-Hydroxy-3-méthoxyphényl)acrylate d'éthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3- (4-hydroxy-3-methoxyphenyl)-, ethyl ester
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, ethyl ester [ACD/Index Name]
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, ethyl ester, (2E)- [ACD/Index Name]
5B8915UELW
Cinnamic acid, 4-hydroxy-3-methoxy-, ethyl ester
Ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate
Ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate [ACD/IUPAC Name]
ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

320617_ALDRICH [DBID]
AI3-23714 [DBID]
AIDS097067 [DBID]
AIDS-097067 [DBID]
NSC14879 [DBID]
ZINC00160496 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1776 (estimated with error: 89) NIST Spectra mainlib_298000
    • Retention Index (Normal Alkane):

      1914 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 5 min; CAS no: 4046020; Active phase: Elite-5MS; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Tava, A.; Pecetti, L.; Ricci, M.; Pagnotta, M.A.; Russi, L., Volatile compounds from leaves and flowers of Bituminaria bituminosa (L.) Stirt. (Fabaceae) from Italy, Flavour Fragr. J., 22, 2007, 363-370.) NIST Spectra nist ri
      1916 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 250 C; CAS no: 4046020; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guntert, M.; Rapp, A.; Takeoka, G.R.; Jennings, W., HRGC and HRGC-MS applied to wine constituents of lower volatility, Z. Lebensm. Unters. Forsch., 182(3), 1986, 200-204.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 382.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 132.5±17.2 °C
Index of Refraction: 1.566
Molar Refractivity: 61.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.05
ACD/KOC (pH 5.5): 368.72
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.19
ACD/KOC (pH 7.4): 357.07
Polar Surface Area: 56 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 189.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000101 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  449
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3099.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-011  atm-m3/mole
   Group Method:   1.09E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -8.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0636
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8465  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8729  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7414
   Biowin6 (MITI Non-Linear Model):   0.7778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7002
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 11.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  0.0275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.688 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.4744 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  52.1344 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.594 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.462 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  560.8
      Log Koc:  2.749 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.133E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.939  years  
  Kb Half-Life at pH 7:      19.386  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.988 (BCF = 9.738)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.008E+006  hours   (3.336E+005 days)
    Half-Life from Model Lake : 8.735E+007  hours   (3.64E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00205         4.33         1000       
   Water     20.9            360          1000       
   Soil      79              720          1000       
   Sediment  0.0927          3.24e+003    0          
     Persistence Time: 727 hr




                    

Click to predict properties on the Chemicalize site






Advertisement